N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide

C21H18BrN6O6S2- — CID 53347094

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide (PubChem CID 53347094) has the molecular formula C21H18BrN6O6S2- and a molecular weight of 594.45 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide
• PubChem CID: 53347094
• Molecular Formula: C21H18BrN6O6S2-
• Molecular Weight: 594.45 g/mol
• Exact Mass: 592.99
• IUPAC Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1.[Br-]
• InChI: InChI=1S/C21H18N6O6S2.BrH/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29;/h3-12H,1-2H3,(H,22,23)(H,24,25,26);1H/p-1
• InChIKey: UODXUDLOVSMZEQ-UHFFFAOYSA-M
• XLogP: 1.07
• TPSA: 158.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?

The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide (CID 53347094) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide.

What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?

The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1.[Br-].

What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?

The InChIKey is UODXUDLOVSMZEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N6O6S2.BrH/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29;/h3-12H,1-2H3,(H,22,23)(H,24,25,26);1H/p-1.

What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide has a molecular weight of 594.45 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide is sourced from PubChem (CID 53347094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).